USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 141:sc= -0.142 (180deg=-0.523) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= -0.018 (180deg=-0.163) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0.712 (180deg=0.6) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0454 (180deg=-0.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 23 TYR OH : rot -107:sc= 0.0883 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -2.857 7.152 -0.970 1.00 0.00 N ATOM 30 CA LYS A 3 -2.543 6.059 -1.877 1.00 0.00 C ATOM 31 C LYS A 3 -2.487 4.703 -1.200 1.00 0.00 C ATOM 32 O LYS A 3 -2.499 3.672 -1.877 1.00 0.00 O ATOM 33 CB LYS A 3 -1.279 6.382 -2.647 1.00 0.00 C ATOM 34 CG LYS A 3 -1.418 7.679 -3.416 1.00 0.00 C ATOM 35 CD LYS A 3 -0.114 8.157 -3.993 1.00 0.00 C ATOM 36 CE LYS A 3 -0.296 9.511 -4.666 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.833 10.548 -3.735 1.00 0.00 N ATOM 0 HA LYS A 3 -3.368 5.970 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.439 6.455 -1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.054 5.570 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.139 7.543 -4.222 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.821 8.447 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.634 8.234 -3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.259 7.432 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.662 9.846 -5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.973 9.403 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.367 11.458 -3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.858 10.647 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.649 10.261 -2.752 1.00 0.00 H new ATOM 51 N CYS A 4 -2.477 4.693 0.126 1.00 0.00 N ATOM 52 CA CYS A 4 -2.457 3.434 0.852 1.00 0.00 C ATOM 53 C CYS A 4 -3.760 2.692 0.623 1.00 0.00 C ATOM 54 O CYS A 4 -3.758 1.470 0.491 1.00 0.00 O ATOM 55 CB CYS A 4 -2.230 3.623 2.358 1.00 0.00 C ATOM 56 SG CYS A 4 -1.879 2.066 3.258 1.00 0.00 S ATOM 0 H CYS A 4 -2.482 5.528 0.711 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.617 2.854 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.399 4.312 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.113 4.091 2.793 1.00 0.00 H new ATOM 61 N LYS A 5 -4.874 3.441 0.493 1.00 0.00 N ATOM 62 CA LYS A 5 -6.171 2.801 0.308 1.00 0.00 C ATOM 63 C LYS A 5 -6.211 2.066 -1.004 1.00 0.00 C ATOM 64 O LYS A 5 -6.656 0.921 -1.072 1.00 0.00 O ATOM 65 CB LYS A 5 -7.324 3.800 0.398 1.00 0.00 C ATOM 66 CG LYS A 5 -7.484 4.421 1.766 1.00 0.00 C ATOM 67 CD LYS A 5 -8.677 5.350 1.828 1.00 0.00 C ATOM 68 CE LYS A 5 -8.861 5.917 3.230 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.691 6.710 3.681 1.00 0.00 N ATOM 0 H LYS A 5 -4.894 4.461 0.513 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.299 2.086 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.165 4.592 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.252 3.296 0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.598 3.634 2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.580 4.974 2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.543 6.166 1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.577 4.812 1.530 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.751 6.546 3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.033 5.099 3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.929 7.211 4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.886 6.074 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.437 7.401 2.947 1.00 0.00 H new ATOM 83 N GLU A 6 -5.690 2.708 -2.023 1.00 0.00 N ATOM 84 CA GLU A 6 -5.642 2.132 -3.337 1.00 0.00 C ATOM 85 C GLU A 6 -4.692 0.959 -3.377 1.00 0.00 C ATOM 86 O GLU A 6 -5.096 -0.158 -3.649 1.00 0.00 O ATOM 87 CB GLU A 6 -5.186 3.150 -4.361 1.00 0.00 C ATOM 88 CG GLU A 6 -6.114 4.315 -4.571 1.00 0.00 C ATOM 89 CD GLU A 6 -5.604 5.207 -5.663 1.00 0.00 C ATOM 90 OE1 GLU A 6 -4.982 6.243 -5.361 1.00 0.00 O ATOM 91 OE2 GLU A 6 -5.778 4.865 -6.856 1.00 0.00 O ATOM 0 H GLU A 6 -5.289 3.644 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.652 1.798 -3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.212 3.534 -4.058 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.046 2.642 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.110 3.952 -4.826 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.209 4.883 -3.645 1.00 0.00 H new ATOM 98 N LEU A 7 -3.438 1.218 -3.050 1.00 0.00 N ATOM 99 CA LEU A 7 -2.379 0.233 -3.189 1.00 0.00 C ATOM 100 C LEU A 7 -2.590 -1.005 -2.329 1.00 0.00 C ATOM 101 O LEU A 7 -2.379 -2.111 -2.797 1.00 0.00 O ATOM 102 CB LEU A 7 -1.011 0.849 -2.912 1.00 0.00 C ATOM 103 CG LEU A 7 -0.586 2.020 -3.810 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.776 2.510 -3.398 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.565 1.621 -5.272 1.00 0.00 C ATOM 0 H LEU A 7 -3.125 2.116 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.415 -0.098 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.995 1.191 -1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.260 0.064 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.318 2.818 -3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.073 3.341 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.744 2.844 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.499 1.700 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.260 2.474 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.141 0.803 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.561 1.298 -5.575 1.00 0.00 H new ATOM 117 N LYS A 8 -3.050 -0.833 -1.108 1.00 0.00 N ATOM 118 CA LYS A 8 -3.216 -1.970 -0.210 1.00 0.00 C ATOM 119 C LYS A 8 -4.396 -2.851 -0.637 1.00 0.00 C ATOM 120 O LYS A 8 -4.408 -4.058 -0.389 1.00 0.00 O ATOM 121 CB LYS A 8 -3.310 -1.494 1.246 1.00 0.00 C ATOM 122 CG LYS A 8 -3.451 -2.597 2.286 1.00 0.00 C ATOM 123 CD LYS A 8 -3.168 -2.080 3.692 1.00 0.00 C ATOM 124 CE LYS A 8 -1.693 -1.699 3.873 1.00 0.00 C ATOM 125 NZ LYS A 8 -0.783 -2.862 3.694 1.00 0.00 N ATOM 0 H LYS A 8 -3.315 0.069 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.333 -2.605 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.419 -0.911 1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.163 -0.822 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.459 -3.010 2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.764 -3.410 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.795 -1.211 3.893 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.438 -2.844 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.430 -0.921 3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.548 -1.277 4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.204 -2.533 3.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.921 -3.535 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.994 -3.332 2.791 1.00 0.00 H new ATOM 139 N LYS A 9 -5.350 -2.253 -1.315 1.00 0.00 N ATOM 140 CA LYS A 9 -6.491 -2.979 -1.848 1.00 0.00 C ATOM 141 C LYS A 9 -6.109 -3.600 -3.200 1.00 0.00 C ATOM 142 O LYS A 9 -6.556 -4.688 -3.560 1.00 0.00 O ATOM 143 CB LYS A 9 -7.677 -2.015 -2.027 1.00 0.00 C ATOM 144 CG LYS A 9 -8.931 -2.630 -2.640 1.00 0.00 C ATOM 145 CD LYS A 9 -9.535 -3.704 -1.755 1.00 0.00 C ATOM 146 CE LYS A 9 -10.746 -4.343 -2.410 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.396 -5.031 -3.676 1.00 0.00 N ATOM 0 H LYS A 9 -5.361 -1.253 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.780 -3.771 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.935 -1.599 -1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.356 -1.183 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.669 -1.847 -2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.686 -3.058 -3.612 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.787 -4.468 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.824 -3.269 -0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.195 -5.058 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.496 -3.578 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.176 -5.659 -3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.234 -4.324 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.532 -5.593 -3.538 1.00 0.00 H new ATOM 161 N ARG A 10 -5.268 -2.893 -3.921 1.00 0.00 N ATOM 162 CA ARG A 10 -4.825 -3.280 -5.243 1.00 0.00 C ATOM 163 C ARG A 10 -3.854 -4.448 -5.172 1.00 0.00 C ATOM 164 O ARG A 10 -3.800 -5.280 -6.084 1.00 0.00 O ATOM 165 CB ARG A 10 -4.154 -2.084 -5.904 1.00 0.00 C ATOM 166 CG ARG A 10 -3.905 -2.228 -7.383 1.00 0.00 C ATOM 167 CD ARG A 10 -3.471 -0.904 -7.953 1.00 0.00 C ATOM 168 NE ARG A 10 -4.507 0.129 -7.749 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.308 1.455 -7.706 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.087 1.960 -7.882 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.347 2.262 -7.506 1.00 0.00 N ATOM 0 H ARG A 10 -4.864 -2.014 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.687 -3.598 -5.830 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.774 -1.203 -5.740 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.201 -1.901 -5.407 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.138 -2.981 -7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.811 -2.571 -7.883 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.541 -0.589 -7.480 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.266 -1.013 -9.018 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.466 -0.197 -7.629 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.297 1.337 -8.051 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.943 2.969 -7.848 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.281 1.871 -7.387 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.209 3.272 -7.471 1.00 0.00 H new ATOM 185 N TYR A 11 -3.091 -4.506 -4.098 1.00 0.00 N ATOM 186 CA TYR A 11 -2.122 -5.564 -3.903 1.00 0.00 C ATOM 187 C TYR A 11 -2.368 -6.269 -2.559 1.00 0.00 C ATOM 188 O TYR A 11 -1.736 -5.935 -1.545 1.00 0.00 O ATOM 189 CB TYR A 11 -0.682 -5.012 -3.935 1.00 0.00 C ATOM 190 CG TYR A 11 -0.340 -4.172 -5.154 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.580 -2.804 -5.159 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.221 -4.736 -6.287 1.00 0.00 C ATOM 193 CE1 TYR A 11 -0.278 -2.031 -6.242 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.529 -3.959 -7.387 1.00 0.00 C ATOM 195 CZ TYR A 11 0.275 -2.606 -7.354 1.00 0.00 C ATOM 196 OH TYR A 11 0.580 -1.824 -8.431 1.00 0.00 O ATOM 0 H TYR A 11 -3.126 -3.824 -3.340 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.240 -6.278 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.521 -4.409 -3.041 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.013 -5.850 -3.884 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.016 -2.342 -4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.420 -5.797 -6.311 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.475 -0.969 -6.222 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.966 -4.409 -8.266 1.00 0.00 H new ATOM 0 HH TYR A 11 0.966 -2.380 -9.140 1.00 0.00 H new ATOM 206 N PRO A 12 -3.331 -7.206 -2.504 1.00 0.00 N ATOM 207 CA PRO A 12 -3.622 -7.958 -1.288 1.00 0.00 C ATOM 208 C PRO A 12 -2.665 -9.136 -1.123 1.00 0.00 C ATOM 209 O PRO A 12 -2.526 -9.702 -0.035 1.00 0.00 O ATOM 210 CB PRO A 12 -5.057 -8.480 -1.513 1.00 0.00 C ATOM 211 CG PRO A 12 -5.504 -7.907 -2.825 1.00 0.00 C ATOM 212 CD PRO A 12 -4.259 -7.570 -3.583 1.00 0.00 C ATOM 0 HA PRO A 12 -3.516 -7.347 -0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.077 -9.570 -1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.718 -8.166 -0.705 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.112 -8.625 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.118 -7.020 -2.672 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.895 -8.416 -4.166 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.416 -6.747 -4.280 1.00 0.00 H new ATOM 220 N ASN A 13 -1.999 -9.483 -2.204 1.00 0.00 N ATOM 221 CA ASN A 13 -1.090 -10.625 -2.235 1.00 0.00 C ATOM 222 C ASN A 13 0.347 -10.165 -2.091 1.00 0.00 C ATOM 223 O ASN A 13 1.279 -10.948 -2.223 1.00 0.00 O ATOM 224 CB ASN A 13 -1.264 -11.416 -3.549 1.00 0.00 C ATOM 225 CG ASN A 13 -2.656 -12.015 -3.707 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.311 -12.384 -2.727 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.132 -12.100 -4.925 1.00 0.00 N ATOM 0 H ASN A 13 -2.068 -8.985 -3.091 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.333 -11.279 -1.397 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.061 -10.756 -4.393 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.525 -12.216 -3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.066 -12.479 -5.082 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.569 -11.788 -5.716 1.00 0.00 H new ATOM 234 N CYS A 14 0.519 -8.903 -1.790 1.00 0.00 N ATOM 235 CA CYS A 14 1.835 -8.327 -1.640 1.00 0.00 C ATOM 236 C CYS A 14 1.836 -7.454 -0.414 1.00 0.00 C ATOM 237 O CYS A 14 0.771 -7.200 0.168 1.00 0.00 O ATOM 238 CB CYS A 14 2.190 -7.470 -2.858 1.00 0.00 C ATOM 239 SG CYS A 14 2.065 -8.322 -4.463 1.00 0.00 S ATOM 0 H CYS A 14 -0.246 -8.245 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 14 2.569 -9.128 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.534 -6.599 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.208 -7.100 -2.739 1.00 0.00 H new ATOM 244 N GLU A 15 2.993 -7.011 -0.001 1.00 0.00 N ATOM 245 CA GLU A 15 3.084 -6.097 1.101 1.00 0.00 C ATOM 246 C GLU A 15 3.112 -4.697 0.607 1.00 0.00 C ATOM 247 O GLU A 15 4.026 -4.317 -0.117 1.00 0.00 O ATOM 248 CB GLU A 15 4.313 -6.323 1.964 1.00 0.00 C ATOM 249 CG GLU A 15 4.253 -7.529 2.852 1.00 0.00 C ATOM 250 CD GLU A 15 5.432 -7.582 3.780 1.00 0.00 C ATOM 251 OE1 GLU A 15 6.190 -8.569 3.734 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.653 -6.612 4.544 1.00 0.00 O ATOM 0 H GLU A 15 3.888 -7.271 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 15 2.202 -6.278 1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.183 -6.413 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.469 -5.441 2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.331 -7.510 3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.227 -8.432 2.242 1.00 0.00 H new ATOM 259 N VAL A 16 2.118 -3.952 0.952 1.00 0.00 N ATOM 260 CA VAL A 16 2.105 -2.557 0.674 1.00 0.00 C ATOM 261 C VAL A 16 2.435 -1.865 1.963 1.00 0.00 C ATOM 262 O VAL A 16 1.596 -1.759 2.862 1.00 0.00 O ATOM 263 CB VAL A 16 0.748 -2.062 0.124 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.792 -0.560 -0.139 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.401 -2.805 -1.151 1.00 0.00 C ATOM 0 H VAL A 16 1.288 -4.295 1.437 1.00 0.00 H new ATOM 0 HA VAL A 16 2.831 -2.334 -0.108 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.021 -2.260 0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.172 -0.230 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.009 -0.034 0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.570 -0.341 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.557 -2.449 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.175 -2.628 -1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.335 -3.873 -0.943 1.00 0.00 H new ATOM 275 N ARG A 17 3.662 -1.477 2.082 1.00 0.00 N ATOM 276 CA ARG A 17 4.147 -0.863 3.275 1.00 0.00 C ATOM 277 C ARG A 17 3.940 0.620 3.190 1.00 0.00 C ATOM 278 O ARG A 17 4.648 1.329 2.446 1.00 0.00 O ATOM 279 CB ARG A 17 5.608 -1.232 3.501 1.00 0.00 C ATOM 280 CG ARG A 17 5.807 -2.735 3.610 1.00 0.00 C ATOM 281 CD ARG A 17 7.251 -3.112 3.794 1.00 0.00 C ATOM 282 NE ARG A 17 7.415 -4.569 3.900 1.00 0.00 N ATOM 283 CZ ARG A 17 8.537 -5.234 3.644 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.647 -4.579 3.317 1.00 0.00 N ATOM 285 NH2 ARG A 17 8.542 -6.558 3.730 1.00 0.00 N ATOM 0 H ARG A 17 4.363 -1.578 1.348 1.00 0.00 H new ATOM 0 HA ARG A 17 3.590 -1.229 4.137 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.211 -0.845 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.966 -0.752 4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.226 -3.115 4.450 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.421 -3.216 2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.836 -2.739 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.642 -2.634 4.692 1.00 0.00 H new ATOM 0 HE ARG A 17 6.603 -5.113 4.193 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.641 -3.561 3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.505 -5.095 3.122 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.690 -7.055 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.397 -7.078 3.536 1.00 0.00 H new ATOM 299 N CYS A 18 2.940 1.067 3.892 1.00 0.00 N ATOM 300 CA CYS A 18 2.536 2.443 3.894 1.00 0.00 C ATOM 301 C CYS A 18 3.171 3.183 5.049 1.00 0.00 C ATOM 302 O CYS A 18 2.839 2.941 6.206 1.00 0.00 O ATOM 303 CB CYS A 18 1.013 2.541 4.036 1.00 0.00 C ATOM 304 SG CYS A 18 0.052 1.638 2.774 1.00 0.00 S ATOM 0 H CYS A 18 2.370 0.472 4.493 1.00 0.00 H new ATOM 0 HA CYS A 18 2.857 2.890 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.732 2.166 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.728 3.593 4.002 1.00 0.00 H new ATOM 309 N ASP A 19 4.078 4.056 4.747 1.00 0.00 N ATOM 310 CA ASP A 19 4.674 4.914 5.747 1.00 0.00 C ATOM 311 C ASP A 19 4.488 6.342 5.312 1.00 0.00 C ATOM 312 O ASP A 19 5.369 6.912 4.678 1.00 0.00 O ATOM 313 CB ASP A 19 6.179 4.633 5.985 1.00 0.00 C ATOM 314 CG ASP A 19 6.468 3.310 6.637 1.00 0.00 C ATOM 315 OD1 ASP A 19 6.617 2.299 5.916 1.00 0.00 O ATOM 316 OD2 ASP A 19 6.589 3.256 7.882 1.00 0.00 O ATOM 0 H ASP A 19 4.434 4.202 3.802 1.00 0.00 H new ATOM 0 HA ASP A 19 4.175 4.714 6.695 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.700 4.674 5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.591 5.428 6.606 1.00 0.00 H new ATOM 335 N PRO A 21 3.850 9.136 3.007 1.00 0.00 N ATOM 336 CA PRO A 21 3.926 9.225 1.562 1.00 0.00 C ATOM 337 C PRO A 21 4.767 8.089 0.980 1.00 0.00 C ATOM 338 O PRO A 21 4.979 8.009 -0.234 1.00 0.00 O ATOM 339 CB PRO A 21 4.627 10.566 1.339 1.00 0.00 C ATOM 340 CG PRO A 21 5.515 10.734 2.525 1.00 0.00 C ATOM 341 CD PRO A 21 4.868 9.989 3.663 1.00 0.00 C ATOM 0 HA PRO A 21 2.950 9.151 1.082 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.201 10.563 0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.907 11.381 1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.511 10.340 2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.634 11.789 2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.595 9.391 4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.413 10.673 4.379 1.00 0.00 H new ATOM 349 N ARG A 22 5.253 7.224 1.842 1.00 0.00 N ATOM 350 CA ARG A 22 6.092 6.131 1.406 1.00 0.00 C ATOM 351 C ARG A 22 5.262 4.903 1.190 1.00 0.00 C ATOM 352 O ARG A 22 4.537 4.472 2.088 1.00 0.00 O ATOM 353 CB ARG A 22 7.167 5.823 2.418 1.00 0.00 C ATOM 354 CG ARG A 22 8.139 6.942 2.699 1.00 0.00 C ATOM 355 CD ARG A 22 9.110 6.517 3.778 1.00 0.00 C ATOM 356 NE ARG A 22 10.091 7.550 4.097 1.00 0.00 N ATOM 357 CZ ARG A 22 11.072 7.409 5.003 1.00 0.00 C ATOM 358 NH1 ARG A 22 11.247 6.241 5.637 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.875 8.430 5.269 1.00 0.00 N ATOM 0 H ARG A 22 5.082 7.256 2.847 1.00 0.00 H new ATOM 0 HA ARG A 22 6.567 6.433 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.688 5.538 3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.729 4.956 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.682 7.202 1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.599 7.835 3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.554 6.260 4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.631 5.615 3.457 1.00 0.00 H new ATOM 0 HE ARG A 22 10.027 8.438 3.599 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.633 5.453 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.994 6.141 6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.747 9.319 4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.621 8.326 5.957 1.00 0.00 H new ATOM 373 N TYR A 23 5.361 4.343 0.020 1.00 0.00 N ATOM 374 CA TYR A 23 4.616 3.169 -0.321 1.00 0.00 C ATOM 375 C TYR A 23 5.513 2.173 -0.982 1.00 0.00 C ATOM 376 O TYR A 23 5.971 2.383 -2.110 1.00 0.00 O ATOM 377 CB TYR A 23 3.452 3.513 -1.255 1.00 0.00 C ATOM 378 CG TYR A 23 2.463 4.457 -0.644 1.00 0.00 C ATOM 379 CD1 TYR A 23 1.723 4.062 0.438 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.285 5.742 -1.134 1.00 0.00 C ATOM 381 CE1 TYR A 23 0.834 4.897 1.028 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.381 6.600 -0.546 1.00 0.00 C ATOM 383 CZ TYR A 23 0.656 6.160 0.544 1.00 0.00 C ATOM 384 OH TYR A 23 -0.252 6.981 1.151 1.00 0.00 O ATOM 0 H TYR A 23 5.963 4.690 -0.727 1.00 0.00 H new ATOM 0 HA TYR A 23 4.210 2.743 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.847 3.954 -2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.939 2.594 -1.539 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.851 3.064 0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.861 6.074 -1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.265 4.562 1.883 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.242 7.599 -0.931 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.042 7.074 0.579 1.00 0.00 H new ATOM 394 N GLU A 24 5.797 1.112 -0.297 1.00 0.00 N ATOM 395 CA GLU A 24 6.601 0.068 -0.868 1.00 0.00 C ATOM 396 C GLU A 24 5.739 -1.126 -1.093 1.00 0.00 C ATOM 397 O GLU A 24 5.204 -1.680 -0.141 1.00 0.00 O ATOM 398 CB GLU A 24 7.740 -0.348 0.052 1.00 0.00 C ATOM 399 CG GLU A 24 8.617 0.769 0.544 1.00 0.00 C ATOM 400 CD GLU A 24 9.208 1.618 -0.550 1.00 0.00 C ATOM 401 OE1 GLU A 24 9.067 2.865 -0.489 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.835 1.069 -1.484 1.00 0.00 O ATOM 0 H GLU A 24 5.486 0.941 0.659 1.00 0.00 H new ATOM 0 HA GLU A 24 7.027 0.448 -1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.317 -0.861 0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.363 -1.071 -0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.035 1.407 1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.427 0.345 1.137 1.00 0.00 H new ATOM 409 N VAL A 25 5.561 -1.500 -2.312 1.00 0.00 N ATOM 410 CA VAL A 25 4.830 -2.699 -2.595 1.00 0.00 C ATOM 411 C VAL A 25 5.798 -3.805 -2.974 1.00 0.00 C ATOM 412 O VAL A 25 6.413 -3.798 -4.047 1.00 0.00 O ATOM 413 CB VAL A 25 3.663 -2.526 -3.628 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.125 -1.930 -4.943 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.957 -3.852 -3.860 1.00 0.00 C ATOM 0 H VAL A 25 5.907 -1.000 -3.131 1.00 0.00 H new ATOM 0 HA VAL A 25 4.310 -2.981 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 25 2.959 -1.816 -3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.274 -1.834 -5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.559 -0.946 -4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.874 -2.581 -5.394 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.150 -3.714 -4.579 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.669 -4.580 -4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.545 -4.215 -2.918 1.00 0.00 H new ATOM 425 N HIS A 26 5.977 -4.708 -2.065 1.00 0.00 N ATOM 426 CA HIS A 26 6.909 -5.780 -2.225 1.00 0.00 C ATOM 427 C HIS A 26 6.136 -7.086 -2.310 1.00 0.00 C ATOM 428 O HIS A 26 5.452 -7.477 -1.353 1.00 0.00 O ATOM 429 CB HIS A 26 7.890 -5.781 -1.037 1.00 0.00 C ATOM 430 CG HIS A 26 9.065 -6.702 -1.188 1.00 0.00 C ATOM 431 ND1 HIS A 26 10.313 -6.289 -1.598 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.172 -8.028 -0.954 1.00 0.00 C ATOM 433 CE1 HIS A 26 11.122 -7.345 -1.600 1.00 0.00 C ATOM 434 NE2 HIS A 26 10.476 -8.436 -1.214 1.00 0.00 N ATOM 0 H HIS A 26 5.474 -4.723 -1.178 1.00 0.00 H new ATOM 0 HA HIS A 26 7.489 -5.658 -3.140 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.259 -4.766 -0.889 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.344 -6.057 -0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.371 -8.670 -0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.165 -7.317 -1.879 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.856 -9.378 -1.126 1.00 0.00 H new ATOM 442 N CYS A 27 6.192 -7.715 -3.447 1.00 0.00 N ATOM 443 CA CYS A 27 5.501 -8.961 -3.671 1.00 0.00 C ATOM 444 C CYS A 27 6.416 -10.138 -3.379 1.00 0.00 C ATOM 445 O CYS A 27 6.226 -10.812 -2.347 1.00 0.00 O ATOM 446 CB CYS A 27 4.948 -9.026 -5.098 1.00 0.00 C ATOM 447 SG CYS A 27 3.718 -7.726 -5.477 1.00 0.00 S ATOM 448 OXT CYS A 27 7.363 -10.380 -4.153 1.00 0.00 O ATOM 0 H CYS A 27 6.720 -7.380 -4.253 1.00 0.00 H new ATOM 0 HA CYS A 27 4.655 -9.016 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.776 -8.945 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.490 -10.003 -5.255 1.00 0.00 H new